N'-cyclohexyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide

C29H26N4O2 — CID 4915608

IUPACN'-cyclohexyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide
SMILESN/C(=N\C1CCCCC1)c1ccc2nc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)[nH]c2c1
InChIInChI=1S/C29H26N4O2/c30-28(31-21-9-5-2-6-10-21)19-11-13-23-24(16-19)33-29(32-23)20-12-14-26-22(15-20)25(34)17-27(35-26)18-7-3-1-4-8-18/h1,3-4,7-8,11-17,21H,2,5-6,9-10H2,(H2,30,31)(H,32,33)
InChIKeyJHVZIJYERTWKDI-UHFFFAOYSA-N
MW462.55 g/mol
LogP6.04
Rot. Bonds4

About N'-cyclohexyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide

N'-cyclohexyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide (PubChem CID 4915608) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is N'-cyclohexyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound NameN'-cyclohexyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide
PubChem CID4915608
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC NameN'-cyclohexyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide
SMILESN/C(=N\C1CCCCC1)c1ccc2nc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)[nH]c2c1
InChIInChI=1S/C29H26N4O2/c30-28(31-21-9-5-2-6-10-21)19-11-13-23-24(16-19)33-29(32-23)20-12-14-26-22(15-20)25(34)17-27(35-26)18-7-3-1-4-8-18/h1,3-4,7-8,11-17,21H,2,5-6,9-10H2,(H2,30,31)(H,32,33)
InChIKeyJHVZIJYERTWKDI-UHFFFAOYSA-N
XLogP6.04
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide?
The IUPAC name of N'-cyclohexyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide (CID 4915608) is N'-cyclohexyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for N'-cyclohexyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for N'-cyclohexyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide is N/C(=N\C1CCCCC1)c1ccc2nc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)[nH]c2c1.
What is the InChIKey of N'-cyclohexyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide?
The InChIKey is JHVZIJYERTWKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c30-28(31-21-9-5-2-6-10-21)19-11-13-23-24(16-19)33-29(32-23)20-12-14-26-22(15-20)25(34)17-27(35-26)18-7-3-1-4-8-18/h1,3-4,7-8,11-17,21H,2,5-6,9-10H2,(H2,30,31)(H,32,33).
What are the key properties of N'-cyclohexyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide?
N'-cyclohexyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide has a molecular weight of 462.55 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 4915608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).